N-(2-but-3-enoxyethyl)-1-(3-nitrophenyl)propan-1-amine

C15H22N2O3 — CID 103905065

IUPACN-(2-but-3-enoxyethyl)-1-(3-nitrophenyl)propan-1-amine
SMILESC=CCCOCCNC(CC)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H22N2O3/c1-3-5-10-20-11-9-16-15(4-2)13-7-6-8-14(12-13)17(18)19/h3,6-8,12,15-16H,1,4-5,9-11H2,2H3
InChIKeyHHWLCWSPCXNCRD-UHFFFAOYSA-N
MW278.35 g/mol
LogP3.23
Rot. Bonds10

About N-(2-but-3-enoxyethyl)-1-(3-nitrophenyl)propan-1-amine

N-(2-but-3-enoxyethyl)-1-(3-nitrophenyl)propan-1-amine (PubChem CID 103905065) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is N-(2-but-3-enoxyethyl)-1-(3-nitrophenyl)propan-1-amine.

Molecular Properties

Compound NameN-(2-but-3-enoxyethyl)-1-(3-nitrophenyl)propan-1-amine
PubChem CID103905065
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC NameN-(2-but-3-enoxyethyl)-1-(3-nitrophenyl)propan-1-amine
SMILESC=CCCOCCNC(CC)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H22N2O3/c1-3-5-10-20-11-9-16-15(4-2)13-7-6-8-14(12-13)17(18)19/h3,6-8,12,15-16H,1,4-5,9-11H2,2H3
InChIKeyHHWLCWSPCXNCRD-UHFFFAOYSA-N
XLogP3.23
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3-nitrophenyl)-N-(2-propan-2-yloxyethyl)propan-1-amine
CID 115902068
1-(3-bromophenyl)-N-(2-but-3-enoxyethyl)propan-1-amine
CID 113349211
N'-methyl-N-[1-(3-nitrophenyl)propyl]-N'-propan-2-ylethane-1,2-diamine
CID 62635214
N-[1-(3-nitrophenyl)propyl]pent-4-en-2-amine
CID 115890489
N'-ethyl-N'-methyl-N-[1-(3-nitrophenyl)propyl]ethane-1,2-diamine
CID 62635178
1-[1-(3-nitrophenyl)propylamino]pentan-3-ol
CID 115729189
2-[2-[1-(3-nitrophenyl)butylamino]ethoxy]acetamide
CID 106235516
5-[1-(3-nitrophenyl)propylamino]pentan-2-ol
CID 107270181
2-N,2-N,3-trimethyl-1-N-[1-(3-nitrophenyl)propyl]butane-1,2-diamine
CID 43246265
1-(3-nitrophenyl)-N-(2-pyridin-2-ylethyl)propan-1-amine
CID 43246213
3-methoxy-N-[1-(3-nitrophenyl)propyl]aniline
CID 43133301
N-[(2,2-dimethylcyclopropyl)methyl]-1-(3-nitrophenyl)propan-1-amine
CID 103902179

Frequently Asked Questions

What is the IUPAC name of N-(2-but-3-enoxyethyl)-1-(3-nitrophenyl)propan-1-amine?
The IUPAC name of N-(2-but-3-enoxyethyl)-1-(3-nitrophenyl)propan-1-amine (CID 103905065) is N-(2-but-3-enoxyethyl)-1-(3-nitrophenyl)propan-1-amine.
What is the SMILES notation for N-(2-but-3-enoxyethyl)-1-(3-nitrophenyl)propan-1-amine?
The canonical SMILES for N-(2-but-3-enoxyethyl)-1-(3-nitrophenyl)propan-1-amine is C=CCCOCCNC(CC)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-(2-but-3-enoxyethyl)-1-(3-nitrophenyl)propan-1-amine?
The InChIKey is HHWLCWSPCXNCRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-3-5-10-20-11-9-16-15(4-2)13-7-6-8-14(12-13)17(18)19/h3,6-8,12,15-16H,1,4-5,9-11H2,2H3.
What are the key properties of N-(2-but-3-enoxyethyl)-1-(3-nitrophenyl)propan-1-amine?
N-(2-but-3-enoxyethyl)-1-(3-nitrophenyl)propan-1-amine has a molecular weight of 278.35 g/mol, XLogP of 3.23, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-but-3-enoxyethyl)-1-(3-nitrophenyl)propan-1-amine is sourced from PubChem (CID 103905065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).